Metabolomics Structure Database

 
MW REGNO: 57522
Common Name:Tetrahomomethionine
Systematic Name:2-amino-8-(methylsulfanyl)octanoic acid
RefMet Name:Tetrahomomethionine
Synonyms: [PubChem Synonyms]
Exact Mass:
205.1137 (neutral)    Calculate m/z:
Formula:C9H19NO2S
InChIKey:NBXNZQFZGOQQPE-UHFFFAOYSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Alpha amino acids [C0002404]
SMILES:CSCCCCCCC(C(=O)O)N
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:25010768
CHEBI ID:50712
Plant Metabolite Hub(Pmhub):MS000025672

Calculated physicochemical properties (?):

Heavy Atoms: 13  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 8  
van der Waals Molecular volume: 208.71 Å3 molecule-1  
Toplogical Polar Sufrace Area: 63.32 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 2  
logP: 2.28  
Molar Refractivity: 58.08  
Fraction sp3 Carbons: 0.89  
sp3 Carbons: 8  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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